1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea

C18H18F3N7O — CID 122291051

IUPAC1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(F)c(F)c2F)cc(-n2ccnc2C)n1
InChIInChI=1S/C18H18F3N7O/c1-10-25-14(9-15(26-10)28-8-7-22-11(28)2)23-5-6-24-18(29)27-13-4-3-12(19)16(20)17(13)21/h3-4,7-9H,5-6H2,1-2H3,(H,23,25,26)(H2,24,27,29)
InChIKeyJELSQNJGZHPMME-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea

1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 122291051) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID122291051
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(F)c(F)c2F)cc(-n2ccnc2C)n1
InChIInChI=1S/C18H18F3N7O/c1-10-25-14(9-15(26-10)28-8-7-22-11(28)2)23-5-6-24-18(29)27-13-4-3-12(19)16(20)17(13)21/h3-4,7-9H,5-6H2,1-2H3,(H,23,25,26)(H2,24,27,29)
InChIKeyJELSQNJGZHPMME-UHFFFAOYSA-N
XLogP2.93
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluorophenyl)-3-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074919
1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
CID 122291292
2-(4-fluorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 121074532
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121074531
2-(4-chlorophenoxy)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 121074526
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
2-(2-fluorophenoxy)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122291093
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-2-carboxamide
CID 122291040
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122291117
2-bromo-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121074535
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-2-carboxamide
CID 121074510
4-methyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiadiazole-5-carboxamide
CID 121074529

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea (CID 122291051) is 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea is Cc1nc(NCCNC(=O)Nc2ccc(F)c(F)c2F)cc(-n2ccnc2C)n1.
What is the InChIKey of 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is JELSQNJGZHPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-10-25-14(9-15(26-10)28-8-7-22-11(28)2)23-5-6-24-18(29)27-13-4-3-12(19)16(20)17(13)21/h3-4,7-9H,5-6H2,1-2H3,(H,23,25,26)(H2,24,27,29).
What are the key properties of 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea?
1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 405.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 122291051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).